2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide

C38H34F3N7O3S — CID 166352737

IUPAC2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cccnc5Sc5cccc(C(F)(F)F)c5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C38H34F3N7O3S/c1-24-12-13-25(21-31(24)34(49)43-27-8-3-2-4-9-27)32-23-48(45-44-32)33-16-20-47(37(33)51)28-14-18-46(19-15-28)36(50)30-11-6-17-42-35(30)52-29-10-5-7-26(22-29)38(39,40)41/h2-13,17,21-23,28,33H,14-16,18-20H2,1H3,(H,43,49)
InChIKeyXAOBYARWMUBKJM-UHFFFAOYSA-N
MW725.80 g/mol
LogP7.15
Rot. Bonds8

About 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide

2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide (PubChem CID 166352737) has the molecular formula C38H34F3N7O3S and a molecular weight of 725.80 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide
PubChem CID166352737
Molecular FormulaC38H34F3N7O3S
Molecular Weight725.80 g/mol
Exact Mass725.24
IUPAC Name2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cccnc5Sc5cccc(C(F)(F)F)c5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C38H34F3N7O3S/c1-24-12-13-25(21-31(24)34(49)43-27-8-3-2-4-9-27)32-23-48(45-44-32)33-16-20-47(37(33)51)28-14-18-46(19-15-28)36(50)30-11-6-17-42-35(30)52-29-10-5-7-26(22-29)38(39,40)41/h2-13,17,21-23,28,33H,14-16,18-20H2,1H3,(H,43,49)
InChIKeyXAOBYARWMUBKJM-UHFFFAOYSA-N
XLogP7.15
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.80
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide with MolForge

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Related Compounds

5-[1-(4-aminocyclohexyl)triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 166296187
5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166400344
1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
CID 166346737
N-[1-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperidin-4-yl]benzamide
CID 24655239
2-methyl-N-phenyl-5-[1-(2-piperidin-4-ylethyl)triazol-4-yl]benzamide
CID 166398596
2-phenylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 55532652
N-[3-(cyclopropanecarbonylamino)phenyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 38326707
5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166303990
N-(3-chlorophenyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 26086401
(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
CID 166395575
2-methyl-5-[1-[(5-oxopyrrolidin-3-yl)methyl]triazol-4-yl]-N-phenylbenzamide
CID 166395570
2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 55343575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide?
The IUPAC name of 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide (CID 166352737) is 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide?
The canonical SMILES for 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide is Cc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cccnc5Sc5cccc(C(F)(F)F)c5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide?
The InChIKey is XAOBYARWMUBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N7O3S/c1-24-12-13-25(21-31(24)34(49)43-27-8-3-2-4-9-27)32-23-48(45-44-32)33-16-20-47(37(33)51)28-14-18-46(19-15-28)36(50)30-11-6-17-42-35(30)52-29-10-5-7-26(22-29)38(39,40)41/h2-13,17,21-23,28,33H,14-16,18-20H2,1H3,(H,43,49).
What are the key properties of 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide?
2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide has a molecular weight of 725.80 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 166352737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).